7-[(4-fluorophenyl)methyl]-4-(4-piperidin-1-ylpiperidin-1-yl)pyrrolo[2,3-d]pyrimidine

C23H28FN5 — CID 155544052

IUPAC7-[(4-fluorophenyl)methyl]-4-(4-piperidin-1-ylpiperidin-1-yl)pyrrolo[2,3-d]pyrimidine
SMILESFc1ccc(Cn2ccc3c(N4CCC(N5CCCCC5)CC4)ncnc32)cc1
InChIInChI=1S/C23H28FN5/c24-19-6-4-18(5-7-19)16-29-15-10-21-22(25-17-26-23(21)29)28-13-8-20(9-14-28)27-11-2-1-3-12-27/h4-7,10,15,17,20H,1-3,8-9,11-14,16H2
InChIKeyJYDMOJYANAKRDD-UHFFFAOYSA-N
MW393.51 g/mol
LogP4.07
Rot. Bonds4

About 7-[(4-fluorophenyl)methyl]-4-(4-piperidin-1-ylpiperidin-1-yl)pyrrolo[2,3-d]pyrimidine

7-[(4-fluorophenyl)methyl]-4-(4-piperidin-1-ylpiperidin-1-yl)pyrrolo[2,3-d]pyrimidine (PubChem CID 155544052) has the molecular formula C23H28FN5 and a molecular weight of 393.51 g/mol. Its IUPAC name is 7-[(4-fluorophenyl)methyl]-4-(4-piperidin-1-ylpiperidin-1-yl)pyrrolo[2,3-d]pyrimidine.

Molecular Properties

Compound Name7-[(4-fluorophenyl)methyl]-4-(4-piperidin-1-ylpiperidin-1-yl)pyrrolo[2,3-d]pyrimidine
PubChem CID155544052
Molecular FormulaC23H28FN5
Molecular Weight393.51 g/mol
Exact Mass393.23
IUPAC Name7-[(4-fluorophenyl)methyl]-4-(4-piperidin-1-ylpiperidin-1-yl)pyrrolo[2,3-d]pyrimidine
SMILESFc1ccc(Cn2ccc3c(N4CCC(N5CCCCC5)CC4)ncnc32)cc1
InChIInChI=1S/C23H28FN5/c24-19-6-4-18(5-7-19)16-29-15-10-21-22(25-17-26-23(21)29)28-13-8-20(9-14-28)27-11-2-1-3-12-27/h4-7,10,15,17,20H,1-3,8-9,11-14,16H2
InChIKeyJYDMOJYANAKRDD-UHFFFAOYSA-N
XLogP4.07
TPSA37.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.51
LogP ≤ 54.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 7-[(4-fluorophenyl)methyl]-4-(4-piperidin-1-ylpiperidin-1-yl)pyrrolo[2,3-d]pyrimidine?
The IUPAC name of 7-[(4-fluorophenyl)methyl]-4-(4-piperidin-1-ylpiperidin-1-yl)pyrrolo[2,3-d]pyrimidine (CID 155544052) is 7-[(4-fluorophenyl)methyl]-4-(4-piperidin-1-ylpiperidin-1-yl)pyrrolo[2,3-d]pyrimidine.
What is the SMILES notation for 7-[(4-fluorophenyl)methyl]-4-(4-piperidin-1-ylpiperidin-1-yl)pyrrolo[2,3-d]pyrimidine?
The canonical SMILES for 7-[(4-fluorophenyl)methyl]-4-(4-piperidin-1-ylpiperidin-1-yl)pyrrolo[2,3-d]pyrimidine is Fc1ccc(Cn2ccc3c(N4CCC(N5CCCCC5)CC4)ncnc32)cc1.
What is the InChIKey of 7-[(4-fluorophenyl)methyl]-4-(4-piperidin-1-ylpiperidin-1-yl)pyrrolo[2,3-d]pyrimidine?
The InChIKey is JYDMOJYANAKRDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28FN5/c24-19-6-4-18(5-7-19)16-29-15-10-21-22(25-17-26-23(21)29)28-13-8-20(9-14-28)27-11-2-1-3-12-27/h4-7,10,15,17,20H,1-3,8-9,11-14,16H2.
What are the key properties of 7-[(4-fluorophenyl)methyl]-4-(4-piperidin-1-ylpiperidin-1-yl)pyrrolo[2,3-d]pyrimidine?
7-[(4-fluorophenyl)methyl]-4-(4-piperidin-1-ylpiperidin-1-yl)pyrrolo[2,3-d]pyrimidine has a molecular weight of 393.51 g/mol, XLogP of 4.07, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(4-fluorophenyl)methyl]-4-(4-piperidin-1-ylpiperidin-1-yl)pyrrolo[2,3-d]pyrimidine is sourced from PubChem (CID 155544052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).